doc/src/Eqs/pair_gromacs.tex

   1 \documentstyle[12pt]{article}
   2
   3 \begin{document}
   4
   5 \begin{eqnarray*}
   6 E_{LJ} & = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
   7                        \left(\frac{\sigma}{r}\right)^6 \right] + S_{LJ}(r)
   8                        \qquad r < r_c \\
   9 E_C & = & \frac{C q_i q_j}{\epsilon  r} + S_C(r) \qquad r < r_c \\
  10 S(r) & = & C \qquad r < r_1 \\
  11 S(r) & = & \frac{A}{3} (r - r_1)^3 + \frac{B}{4} (r - r_1)^4 + C \qquad  r_1 < r < r_c \\
  12 A & = & (-3 E'(r_c) + (r_c - r_1) E''(r_c))/(r_c - r_1)^2 \\
  13 B & = & (2 E'(r_c) - (r_c - r_1) E''(r_c))/(r_c - r_1)^3 \\
  14 C & = & -E(r_c) + \frac{1}{2} (r_c - r_1) E'(r_c) - \frac{1}{12} (r_c - r_1)^2 E''(r_c)) \\
  15 \end{eqnarray*}
  16
  17 \end{document}